N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide

C18H21N3O3S2 — CID 8730552

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(-c2ccccc2)nc(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H21N3O3S2/c1-13-10-16(14-6-4-3-5-7-14)20-18(19-13)25-11-17(22)21(2)15-8-9-26(23,24)12-15/h3-7,10,15H,8-9,11-12H2,1-2H3/t15-/m0/s1
InChIKeyHULQZMBKEYTLGO-HNNXBMFYSA-N
MW391.52 g/mol
LogP2.19
Rot. Bonds5

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 8730552) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
PubChem CID8730552
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(-c2ccccc2)nc(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H21N3O3S2/c1-13-10-16(14-6-4-3-5-7-14)20-18(19-13)25-11-17(22)21(2)15-8-9-26(23,24)12-15/h3-7,10,15H,8-9,11-12H2,1-2H3/t15-/m0/s1
InChIKeyHULQZMBKEYTLGO-HNNXBMFYSA-N
XLogP2.19
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7908436
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7557118
N-(1,1-dioxothiolan-3-yl)-2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-methylacetamide
CID 5132223
N-benzyl-N-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 8729649
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-methylphenyl)sulfanylacetamide
CID 94214701
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 8731296
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7723392
2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 41183645
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 32711050
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3498639
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7374604
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 2500149

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide (CID 8730552) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide is Cc1cc(-c2ccccc2)nc(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is HULQZMBKEYTLGO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c1-13-10-16(14-6-4-3-5-7-14)20-18(19-13)25-11-17(22)21(2)15-8-9-26(23,24)12-15/h3-7,10,15H,8-9,11-12H2,1-2H3/t15-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 391.52 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 8730552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).